1-Phenyl-3-chloro-1-propene C9H9Cl structure

C9H9Cl structure
Molecular Formula C9H9Cl
Average mass 152.621 Da
Density 1.1±0.1 g/cm3
Boiling Point 239.6±9.0 °C at 760 mmHg
Flash Point 79.4±0.0 °C
Molar Refractivity 47.0±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 36.6±3.0 dyne/cm
Molar Volume 141.8±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 239.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.577
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.92
ACD/KOC (pH 5.5): 1345.01
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.92
ACD/KOC (pH 7.4): 1345.01
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 141.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 229.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): -5.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0808 (Mean VP of Antoine & Grain methods)
 MP (exp database): -19 deg C
 BP (exp database): 108 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 67.14
 log Kow used: 3.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 45.724 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E-003 atm-m3/mole
 Group Method: 1.62E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.417E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.56 (KowWin est)
 Log Kaw used: -1.204 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.764
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6916
 Biowin2 (Non-Linear Model) : 0.6873
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7107 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5318 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3621
 Biowin6 (MITI Non-Linear Model): 0.1927
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4414
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 10.2 Pa (0.0762 mm Hg)
 Log Koa (Koawin est ): 4.764
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.95E-007 
 Octanol/air (Koa) model: 1.43E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.07E-005 
 Mackay model : 2.36E-005 
 Octanol/air (Koa) model: 1.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.0521 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 50.8281 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.525 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.945000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 1.890000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 1.213 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 14.552 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.71E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1761
 Log Koc: 3.246 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.042 (BCF = 110.2)
 log Kow used: 3.56 (estimated)

 Volatilization from Water:
 Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.725 hours
 Half-Life from Model Lake : 166 hours (6.919 days)

 Removal In Wastewater Treatment:
 Total removal: 20.37 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 13.79 percent
 Total to Air: 6.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.32 4.77 1000 
 Water 13 900 1000 
 Soil 85.6 1.8e+003 1000 
 Sediment 1.08 8.1e+003 0 
 Persistence Time: 946 hr




 

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